ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate

C19H26N2O3 — CID 122177934

IUPACethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate
SMILESCCOC(=O)C1C[C@]2(C)c3ccccc3C[C@@H](CN(C)C)N2C1=O
InChIInChI=1S/C19H26N2O3/c1-5-24-18(23)15-11-19(2)16-9-7-6-8-13(16)10-14(12-20(3)4)21(19)17(15)22/h6-9,14-15H,5,10-12H2,1-4H3/t14-,15?,19+/m0/s1
InChIKeyDBFIFWVDWQPCOZ-CTHAPGQVSA-N
MW330.43 g/mol
LogP1.80
Rot. Bonds4

About ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate

ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate (PubChem CID 122177934) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate
PubChem CID122177934
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nameethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate
SMILESCCOC(=O)C1C[C@]2(C)c3ccccc3C[C@@H](CN(C)C)N2C1=O
InChIInChI=1S/C19H26N2O3/c1-5-24-18(23)15-11-19(2)16-9-7-6-8-13(16)10-14(12-20(3)4)21(19)17(15)22/h6-9,14-15H,5,10-12H2,1-4H3/t14-,15?,19+/m0/s1
InChIKeyDBFIFWVDWQPCOZ-CTHAPGQVSA-N
XLogP1.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
The IUPAC name of ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate (CID 122177934) is ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
The canonical SMILES for ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate is CCOC(=O)C1C[C@]2(C)c3ccccc3C[C@@H](CN(C)C)N2C1=O.
What is the InChIKey of ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
The InChIKey is DBFIFWVDWQPCOZ-CTHAPGQVSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-5-24-18(23)15-11-19(2)16-9-7-6-8-13(16)10-14(12-20(3)4)21(19)17(15)22/h6-9,14-15H,5,10-12H2,1-4H3/t14-,15?,19+/m0/s1.
What are the key properties of ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,10bR)-5-[(dimethylamino)methyl]-10b-methyl-3-oxo-1,2,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-carboxylate is sourced from PubChem (CID 122177934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).